MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00708737

Type: Ionized
Formula: C₁₈H₃₀N₆O₄+2

SMILES:

O1CC[NH+](CC1)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CC[NH+]1CCOCC1

InChI:

InChI=1/C18H28N6O4/c1-20-16-15(17(25)21(2)18(20)26)24(4-3-22-5-9-27-10-6-22)14(19-16)13-23-7-11-28-12-8-23/h3-13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9299 kcal/mol

Physical Properties
Molecular Weight: 394.476 g/mol	logS: -0.82367	SlogP: -2.6121	Reactive groups: 0

Topological Properties
Globularity: 0.0766845	Sterimol/B1: 2.78386	Sterimol/B2: 3.5096	Sterimol/B3: 4.29307
Sterimol/B4: 8.4592	Sterimol/L: 16.0639

Surface and Volume Properties
Accessible surface: 655.138	Positive charged surface: 592.313	Negative charged surface: 62.825	Volume: 374.625
Hydrophobic surface: 523.006	Hydrophilic surface: 132.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00708736
CHEMBRIDGE-ZINC02396247